MMsINC Database Search


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MMsINC code: MMs03049818

Type: Neutral
Formula: C₁₆H₁₇NO₂S

SMILES:

s1ccc(C)c1C1NCCc2c1cc1OCCOc1c2

InChI:

InChI=1/C16H17NO2S/c1-10-3-7-20-16(10)15-12-9-14-13(18-5-6-19-14)8-11(12)2-4-17-15/h3,7-9,15,17H,2,4-6H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6256 kcal/mol

Physical Properties
Molecular Weight: 287.383 g/mol	logS: -3.29389	SlogP: 3.15829	Reactive groups: 0

Topological Properties
Globularity: 0.15536	Sterimol/B1: 1.97369	Sterimol/B2: 3.11642	Sterimol/B3: 6.01586
Sterimol/B4: 7.21106	Sterimol/L: 12.5547

Surface and Volume Properties
Accessible surface: 495.274	Positive charged surface: 330.039	Negative charged surface: 165.235	Volume: 269.25
Hydrophobic surface: 456.729	Hydrophilic surface: 38.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03049819
PUBCHEM-ZINC03703044